1-(4-bromo-2,6-dichlorophenyl)-4-butyl-1H-1,2,3-triazole

ID: ALA237487

PubChem CID: 11624439

Max Phase: Preclinical

Molecular Formula: C12H12BrCl2N3

Molecular Weight: 349.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1

Standard InChI:  InChI=1S/C12H12BrCl2N3/c1-2-3-4-9-7-18(17-16-9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3

Standard InChI Key:  XJWOWBGWORGKJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.8098  -23.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949  -22.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982  -22.1402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116  -21.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285  -22.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035  -22.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953  -21.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711  -21.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569  -22.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730  -23.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959  -23.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110  -23.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5101  -21.1215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2610  -23.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724  -24.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385  -24.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500  -25.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319  -22.5480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  2  0
 11  6  1  0
  1  2  2  0
 11 12  1  0
  5  6  1  0
  7 13  1  0
  2 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
  9 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA237487

   1-(4-bromo-2,6-dichlorophenyl)-4-butyl-1H-1,2,3-triazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 349.06

Molecular Weight (Monoisotopic): 346.9592

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.22

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -1.40

References

1. Alam MS, Huang J, Ozoe F, Matsumura F, Ozoe Y..  (2007)  Synthesis, 3D-QSAR, and docking studies of 1-phenyl-1H-1,2,3-triazoles as selective antagonists for beta3 over alpha1beta2gamma2 GABA receptors.,  15  (15): [PMID:17544280] [10.1016/j.bmc.2007.05.039]

Source

Source(1):

• Scientific Literature